butafenacil_CONF751_gas

Title:	butafenacil_CONF751_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364993
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF751_gas
Cl	3.362330	-3.884559	0.410644
F	-6.046215	0.696325	-1.923415
F	-6.201833	0.898072	0.205987
F	-5.139969	2.379030	-0.955178
O	3.054502	0.100287	-1.016882
O	2.524522	1.714079	0.934713
O	-1.481764	-0.037482	1.643968
O	-2.127433	-2.138549	-2.325295
O	4.627252	2.495524	1.025003
O	3.954841	-0.926508	0.762721
N	-1.782881	-1.071068	-0.347512
N	-3.343262	0.505999	0.457347
C	3.918263	1.240605	-0.907849
C	-0.538786	-1.751755	-0.172570
C	-4.102767	0.286608	-0.667590
C	-2.154317	-0.192554	0.657749
C	3.381695	2.235283	-1.935685
C	5.369292	0.896713	-1.204815
C	1.865843	-1.671799	-0.090392
C	0.641333	-1.046729	-0.293616
C	-2.513361	-1.341346	-1.510520
C	-3.742420	-0.581470	-1.621598
C	3.763651	1.876167	0.477124
C	-0.514817	-3.105709	0.108769
C	3.089679	-0.825089	-0.058498
C	1.883394	-3.034881	0.195786
C	-3.744168	1.406067	1.539676
C	0.697744	-3.749656	0.275748
C	-5.386538	1.071717	-0.835290
C	2.195960	2.282982	2.207292
C	1.802141	3.716301	2.063617
C	2.464352	4.718954	2.621212
H	2.334285	2.475929	-1.755921
H	3.957338	3.159002	-1.897979
H	3.471464	1.821487	-2.940046
H	5.807525	0.250302	-0.449746
H	5.434755	0.400608	-2.173500
H	5.963178	1.807590	-1.253928
H	0.615200	0.010230	-0.517524
H	-4.339147	-0.746131	-2.503515
H	-1.436607	-3.664418	0.195080
H	-4.531674	0.966283	2.148137
H	-2.881300	1.575012	2.171494
H	-4.070711	2.364887	1.151607
H	0.725379	-4.810553	0.479274
H	3.025816	2.166969	2.905611
H	1.357676	1.682679	2.563091
H	0.914549	3.914389	1.471057
H	2.139092	5.744333	2.510172
H	3.362795	4.552992	3.201291

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.719118
F2	C29	1.326691
F3	C29	1.333835
F4	C29	1.335753
O5	C13	1.434676
O5	C25	1.332688
O6	C23	1.330827
O6	C30	1.432153
O7	C16	1.203745
O8	C21	1.203466
O9	C23	1.195651
O10	C25	1.197160
N11	C14	1.428885
N11	C21	1.399728
N11	C16	1.385749
N12	C27	1.463654
N12	C15	1.374941
N12	C16	1.393459
C13	C18	1.520505
C13	C23	1.531664
C13	C17	1.527657
C14	C24	1.383083
C14	C20	1.379998
C15	C29	1.514129
C15	C22	1.339231
C17	H35	1.089966
C17	H33	1.089630
C17	H34	1.089056
C18	H37	1.090301
C18	H38	1.088490
C18	H36	1.086289
C19	C25	1.488526
C19	C26	1.392910
C19	C20	1.389762
C20	H39	1.080731
C21	C22	1.449254
C22	H40	1.077485
C24	C28	1.383060
C24	H41	1.081343
C26	C28	1.386746
C27	H43	1.082718
C27	H44	1.084695
C27	H42	1.088026
C28	H45	1.080597
C30	H47	1.090723
C30	C31	1.493365
C30	H46	1.090766
C31	C32	1.324669
C31	H48	1.085443
C32	H50	1.082236
C32	H49	1.081446

Total SCF energy

	Value	Units
Total Energy	-2093.78300524	Eh
Nuclear Repulsion	3572.67663255	Eh
Electronic Energy	-5666.45963779	Eh
One Electron Energy	-9982.13529459	Eh
Two Electron Energy	4315.67565680	Eh
Potential Energy	-4180.69770778	Eh
Kinetic Energy	2086.91470254	Eh
Virial Ratio	2.00329113
Dispersion correction	-0.028166364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.99352	-33.94377	-1.95025
y	23.69504	-22.65211	1.04293
z	6.99209	-6.99983	-0.00774
μ [Debye]			5.62148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78300524	Eh
Final Single Point Energy	-2093.8111716
Nuclear Repulsion	3572.67663255	Eh
Dispersion correction	-0.028166364	Eh

Report data

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